logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ENAMINE-ZINC02158393

 MMsINC code: MMs01248239
Type: Ionized
Formula: C21H24N2O6S2-2
SMILES:   s1c(C)c(C)c(C(=O)[O-])c1NC(=O)CC(CC(=O)Nc1sc(C)c(C)c1C(=O)[O
-])(C)C
InChI:   InChI=1/C21H26N2O6S2/c1-9-11(3)30-17(15(9)19(26)27)22-13(24)7-21(5,6)8-14(25)23-18-16(20(28)29)10(2)12(4)31-18/h7-8H2,1-6H3,(H,22,24)(H,23,25)(H,26,27)(H,28,29)/p-2

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=49.5921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.563 g/mol  logS: -5.91689  SlogP: 2.15388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150068  Sterimol/B1: 3.65307  Sterimol/B2: 3.66213  Sterimol/B3: 3.94834
  Sterimol/B4: 5.65188  Sterimol/L: 22.1365 
 
 Surface and Volume Properties
  Accessible surface: 730.586  Positive charged surface: 403.657  Negative charged surface: 326.93  Volume: 415
  Hydrophobic surface: 506.419  Hydrophilic surface: 224.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs01248238
ENAMINE-ZINC02158393